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9-[(2-HYDROXY-1-(HYDROXYMETHYL)-ETHOXY)-METHYL]-XANTHINE
SpectraBase Compound ID IoQtMJdX45I
InChI InChI=1S/C9H12N4O5/c14-1-5(2-15)18-4-13-3-10-6-7(13)11-9(17)12-8(6)16/h3,5,14-15H,1-2,4H2,(H2,11,12,16,17)
InChIKey IUMXGDKCXGDXEI-UHFFFAOYSA-N
Mol Weight 256.22 g/mol
Molecular Formula C9H12N4O5
Exact Mass 256.080769 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GvLgViOMpgp
Name 9-[(2-HYDROXY-1-(HYDROXYMETHYL)-ETHOXY)-METHYL]-XANTHINE
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C9H12N4O5
InChI InChI=1S/C9H12N4O5/c14-1-5(2-15)18-4-13-3-10-6-7(13)11-9(17)12-8(6)16/h3,5,14-15H,1-2,4H2,(H2,11,12,16,17)
InChIKey IUMXGDKCXGDXEI-UHFFFAOYSA-N
Literature Reference Author K.K.OGILVIE,N.NGUYEN-BA,M.F.GILLEN,B.K.RADATUS,U.O.CHERIYAN, H.R.HANNA,K.O.SMITH,
Literature Reference Citation CAN.J.CHEM.,62,241(1984)
Literature Reference DOI 10.1139/v84-039
Molecular Weight 256.218 g/mol
Solvent DMSO-D6
Source File Reference UWED4597